| Increasing fuel efficiency in transportation vehicles is a major policy goal for both government and auto and aerospace manufacturers. Lightweight structural materials, such as magnesium alloys, hold great promise in enabling such fuel efficiency gains. Understanding the controlling factors in Mg alloy strengthening is crucial for the rational design of structurally strong and inexpensive Mg alloys. In this work, we seek to understand the energetic underpinnings giving rise to a class of remarkably strong Mg alloys: Mg-RE systems. We use first-principles methods to efficiently explore seventeen Mg-RE systems, drawing out broad patterns and distilling our knowledge into simple design rules for Mg alloys.;We begin by investigating the controlling factors for the Mg-strengthening prismatic plate precipitates in Mg-RE systems, discovering the critical role of strain in such systems. We then proceed to investigate the surprising role of interfacial energies in determining the course of the Mg-RE precipitation reactions. Using strain and interfacial energies, we construct a phase-field model which accurately depicts the precipitate morphology as a function of time and size in a Mg-Nd system. Finally, we combine our gained insights to implement a computational alloy design scheme on a large portion of the periodic table where we seek Mg-strengthening solutes. Our work advances the understanding of strengthening in Mg alloys and lays the groundwork for full scale computational alloy design. |
